LMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C5 | sing | 1.40Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.39Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | C3 | 112.6° | 109.5° |
| O1 | C4 | H1 | 108.7° | 109.4° |
| O1 | C4 | H2 | 108.7° | 109.4° |
| C4 | O1 | H13 | 109.5° | 114.0° |
| C1 | C2 | N1 | 113.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 108.4° | 109.4° |
| C1 | C2 | H10 | 108.4° | 109.5° |
| C2 | N1 | C3 | 115.5° | 120.0° |
| C2 | N1 | C5 | 122.1° | 119.9° |
| N1 | C2 | H9 | 108.5° | 109.5° |
| N1 | C2 | H10 | 108.4° | 109.5° |
| C4 | C3 | N1 | 115.5° | 109.5° |
| C3 | C4 | H1 | 108.7° | 109.5° |
| C3 | C4 | H2 | 108.7° | 109.5° |
| C4 | C3 | H11 | 107.9° | 109.5° |
| C4 | C3 | H12 | 107.9° | 109.5° |
| C3 | N1 | C5 | 122.3° | 120.0° |
| N1 | C3 | H11 | 107.9° | 109.5° |
| N1 | C3 | H12 | 107.9° | 109.4° |
| N1 | C5 | C6 | 121.9° | 120.1° |
| N1 | C5 | C10 | 121.9° | 120.0° |
| C6 | C5 | C10 | 116.2° | 119.9° |
| C5 | C6 | C7 | 121.6° | 120.0° |
| C5 | C6 | H3 | 119.2° | 119.9° |
| C5 | C10 | C9 | 121.7° | 120.0° |
| C5 | C10 | H5 | 119.2° | 120.0° |
| C6 | C7 | C8 | 121.3° | 120.0° |
| C7 | C6 | H3 | 119.2° | 120.0° |
| C6 | C7 | H4 | 119.4° | 120.0° |
| C10 | C9 | C8 | 121.3° | 120.0° |
| C9 | C10 | H5 | 119.1° | 120.0° |
| C10 | C9 | H16 | 119.4° | 120.0° |
| C7 | C8 | C9 | 117.9° | 120.0° |
| C7 | C8 | N2 | 121.3° | 120.0° |
| C8 | C7 | H4 | 119.4° | 120.0° |
| C9 | C8 | N2 | 120.8° | 120.0° |
| C8 | C9 | H16 | 119.4° | 120.0° |
| C8 | N2 | H14 | 109.5° | 120.0° |
| C8 | N2 | H15 | 109.5° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.4° |
| H14 | N2 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C3 | H1 | 120.5° | 120.0° |
| O1 | C4 | C3 | H2 | 120.5° | 120.0° |
| O1 | C4 | C3 | N1 | 64.5° | 65.0° |
| O1 | C4 | H1 | H2 | 118.6° | 120.0° |
| O1 | C4 | C3 | H11 | 56.4° | 55.0° |
| O1 | C4 | C3 | H12 | 174.7° | 175.0° |
| C1 | C2 | N1 | H9 | 120.6° | 119.9° |
| C1 | C2 | N1 | H10 | 120.6° | 120.0° |
| C1 | C2 | N1 | C3 | 93.6° | 89.7° |
| C1 | C2 | N1 | C5 | 84.2° | 90.0° |
| C2 | C1 | H6 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H9 | H10 | 118.2° | 120.0° |
| C2 | N1 | C3 | C4 | 93.2° | 90.3° |
| C2 | N1 | C3 | C5 | 177.9° | 179.8° |
| C2 | N1 | C5 | C6 | 7.9° | 0.0° |
| C2 | N1 | C5 | C10 | 172.1° | 179.7° |
| N1 | C2 | C1 | H6 | 180.0° | 180.0° |
| N1 | C2 | C1 | H7 | 60.0° | 60.1° |
| N1 | C2 | C1 | H8 | 60.0° | 60.0° |
| N1 | C2 | H9 | H10 | 118.1° | 120.1° |
| C2 | N1 | C3 | H11 | 27.7° | 29.8° |
| C2 | N1 | C3 | H12 | 146.0° | 149.7° |
| C4 | C3 | N1 | H11 | 120.9° | 120.0° |
| C4 | C3 | N1 | H12 | 120.9° | 120.0° |
| C4 | C3 | N1 | C5 | 89.0° | 90.0° |
| C3 | C4 | H1 | H2 | 118.6° | 120.0° |
| C4 | C3 | H11 | H12 | 117.3° | 120.0° |
| C3 | C4 | O1 | H13 | 180.0° | 180.0° |
| C3 | N1 | C5 | C6 | 169.8° | 179.7° |
| C3 | N1 | C5 | C10 | 10.2° | 0.5° |
| N1 | C3 | C4 | H1 | 175.0° | 175.0° |
| N1 | C3 | C4 | H2 | 56.0° | 55.0° |
| C3 | N1 | C2 | H9 | 27.0° | 30.2° |
| C3 | N1 | C2 | H10 | 145.8° | 150.3° |
| N1 | C3 | H11 | H12 | 117.2° | 120.0° |
| N1 | C5 | C6 | C10 | 180.0° | 179.7° |
| N1 | C5 | C6 | C7 | 179.1° | 180.0° |
| N1 | C5 | C10 | C9 | 178.0° | 179.7° |
| N1 | C5 | C6 | H3 | 0.9° | 0.0° |
| N1 | C5 | C10 | H5 | 2.1° | 0.1° |
| C5 | N1 | C2 | H9 | 155.2° | 150.0° |
| C5 | N1 | C2 | H10 | 36.4° | 30.0° |
| C5 | N1 | C3 | H11 | 150.2° | 150.0° |
| C5 | N1 | C3 | H12 | 31.9° | 30.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 2.0° | 0.5° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C5 | C6 | C7 | H4 | 179.1° | 180.0° |
| C6 | C5 | C10 | H5 | 178.0° | 179.7° |
| C10 | C5 | C6 | C7 | 0.9° | 0.3° |
| C5 | C10 | C9 | H5 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 1.5° | 0.5° |
| C10 | C5 | C6 | H3 | 179.1° | 179.8° |
| C5 | C10 | C9 | H16 | 178.5° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.5° | 0.0° |
| C6 | C7 | C8 | N2 | 179.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.2° |
| C10 | C9 | C8 | H16 | 180.0° | 179.5° |
| C10 | C9 | C8 | N2 | 179.8° | 179.7° |
| C7 | C8 | C9 | N2 | 179.5° | 179.9° |
| C8 | C7 | C6 | H3 | 179.1° | 180.0° |
| C7 | C8 | N2 | H14 | 180.0° | 0.0° |
| C7 | C8 | N2 | H15 | 60.0° | 180.0° |
| C7 | C8 | C9 | H16 | 179.7° | 179.7° |
| C9 | C8 | C7 | H4 | 178.5° | 180.0° |
| C8 | C9 | C10 | H5 | 178.5° | 179.7° |
| C9 | C8 | N2 | H14 | 0.6° | 180.0° |
| C9 | C8 | N2 | H15 | 120.6° | 0.1° |
| N2 | C8 | C7 | H4 | 1.0° | 0.0° |
| C8 | N2 | H14 | H15 | 120.1° | 179.9° |
| N2 | C8 | C9 | H16 | 0.2° | 0.2° |
| H1 | C4 | C3 | H11 | 64.1° | 65.0° |
| H1 | C4 | C3 | H12 | 54.2° | 55.0° |
| H1 | C4 | O1 | H13 | 59.5° | 60.0° |
| H2 | C4 | C3 | H11 | 176.8° | 175.0° |
| H2 | C4 | C3 | H12 | 64.9° | 65.0° |
| H2 | C4 | O1 | H13 | 59.5° | 60.0° |
| H3 | C6 | C7 | H4 | 0.9° | 0.0° |
| H5 | C10 | C9 | H16 | 1.5° | 0.2° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H9 | 59.4° | 60.0° |
| H6 | C1 | C2 | H10 | 59.4° | 60.0° |
| H7 | C1 | C2 | H9 | 60.6° | 180.0° |
| H7 | C1 | C2 | H10 | 179.4° | 60.0° |
| H8 | C1 | C2 | H9 | 179.4° | 60.0° |
| H8 | C1 | C2 | H10 | 60.6° | 180.0° |
